| Autor: |
Nguyen, Hieu Thanh, Mai, Tam Van‐Thanh, Huynh, Lam Kim |
| Předmět: |
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| Zdroj: |
Journal of Computational Chemistry; May2019, Vol. 40 Issue 13, p1360-1373, 14p |
| Abstrakt: |
Based on our modified classification of elemental species, a framework for automatic generation of multilevel Homodesmotic fragment‐separation (mHDFS) reactions for chemical species was proposed. Combined the mHDFS framework with a database of heat of formation (HoF) and the calculated electronic structure data for the elemental mHD species, the mHDFS‐HoF program was constructed in C/C++ language to calculate heat of formation for a species of interest on‐the‐fly. Using the electronic structure data calculated at CBS‐QB3 level of theory for the elemental mHD species, applications and robustness of the code were discussed with several acyclic hydrocarbon systems including neutral and radical species. On‐going work and extension to other systems were also discussed. The program and the supporting files can be freely downloaded at https://sites.google.com/view/mhdfs/. © 2019 Wiley Periodicals, Inc. Combined the proposed multilevel Homodesmotic fragment‐separation (mHDFS) with a Heat‐of‐Formation (HoF) database, an C/C++ mHDFS‐HoF code was constructed to calculate accurate heat‐of‐formation for acyclic hydrocarbons on‐the‐fly. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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